Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9071501

Structure

InChI Key KSJKLYOQRFXVSX-UHFFFAOYSA-N
Smiles F[B-](F)(F)F.CC(C)Oc1cc([N+]#N)c(OC(C)C)cc1N1CCOCC1
InChI
InChI=1S/C16H24N3O3/c1-11(2)21-15-10-14(19-5-7-20-8-6-19)16(22-12(3)4)9-13(15)18-17/h9-12H,5-8H2,1-4H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H24N3O3
Molecular Weight 306.18
AlogP 3.58
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 59.08
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 68400-46-4
NORMAN SUSDAT
PubChem 110184
ChemSpider 98935.0